2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol

C74H130O — CID 163962541

IUPAC2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol
SMILESCC(C(C)(C)C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2.CC(C)(C)C1C2CC3CC(C2)CC1C3.CC(C)(C)C1C[C@@]2(C)CC[C@]1(C)C2(C)C.CC(C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/2C16H28.C15H28.C14H24.C13H22O/c1-13(2,3)16-8-12-6-14(4,10-16)9-15(5,7-12)11-16;1-11(15(2,3)4)16-8-12-5-13(9-16)7-14(6-12)10-16;1-12(2,3)11-10-14(6)8-9-15(11,7)13(14,4)5;1-14(2,3)13-11-5-9-4-10(7-11)8-12(13)6-9;1-9(2)12-4-10-3-11(5-12)7-13(14,6-10)8-12/h12H,6-11H2,1-5H3;11-14H,5-10H2,1-4H3;11H,8-10H2,1-7H3;9-13H,4-8H2,1-3H3;9-11,14H,3-8H2,1-2H3/t12?,14-,15+,16?;;11?,14-,15+;;/m..1../s1
InChIKeySIUGTAVSVHQSHH-ZOHXQYJJSA-N
MW1035.85 g/mol
LogP21.88
Rot. Bonds2

About 2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol

2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol (PubChem CID 163962541) has the molecular formula C74H130O and a molecular weight of 1035.85 g/mol. Its IUPAC name is 2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol.

Molecular Properties

Compound Name2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol
PubChem CID163962541
Molecular FormulaC74H130O
Molecular Weight1035.85 g/mol
Exact Mass1035.01
IUPAC Name2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol
SMILESCC(C(C)(C)C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2.CC(C)(C)C1C2CC3CC(C2)CC1C3.CC(C)(C)C1C[C@@]2(C)CC[C@]1(C)C2(C)C.CC(C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/2C16H28.C15H28.C14H24.C13H22O/c1-13(2,3)16-8-12-6-14(4,10-16)9-15(5,7-12)11-16;1-11(15(2,3)4)16-8-12-5-13(9-16)7-14(6-12)10-16;1-12(2,3)11-10-14(6)8-9-15(11,7)13(14,4)5;1-14(2,3)13-11-5-9-4-10(7-11)8-12(13)6-9;1-9(2)12-4-10-3-11(5-12)7-13(14,6-10)8-12/h12H,6-11H2,1-5H3;11-14H,5-10H2,1-4H3;11H,8-10H2,1-7H3;9-13H,4-8H2,1-3H3;9-11,14H,3-8H2,1-2H3/t12?,14-,15+,16?;;11?,14-,15+;;/m..1../s1
InChIKeySIUGTAVSVHQSHH-ZOHXQYJJSA-N
XLogP21.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.85
LogP ≤ 521.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol with MolForge

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Related Compounds

(5S,7R)-1-tert-butyl-3-propan-2-yladamantane
CID 11806605
3-tert-butyladamantan-1-ol
CID 59863856
(5S,7S)-3-[(1R)-1-aminoethyl]adamantan-1-ol
CID 23309248
(5S,7R)-3-pentan-3-yladamantan-1-ol
CID 10775431
(1R,3S)-5-methyladamantane-1,3-diol
CID 55250245
1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane
CID 159977923
1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane
CID 158375543
1-(3,5-dimethyl-1-adamantyl)-4-methoxy-4-methylpentan-1-ol
CID 103028190
1-methyl-1-propan-2-ylcyclohexane;1-propan-2-yladamantane;2,2,3-trimethylbutane;2,3,3-trimethylpentane
CID 158440041
ethane;1-propan-2-yladamantane;bis(2-propan-2-yladamantane)
CID 160629751
N-[1-(3-hydroxy-1-adamantyl)ethyl]-2-methylpropanamide
CID 162496168
3-(1-phenylethyl)adamantan-1-ol
CID 178183380

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol?
The IUPAC name of 2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol (CID 163962541) is 2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol.
What is the SMILES notation for 2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol?
The canonical SMILES for 2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol is CC(C(C)(C)C)C12CC3CC(CC(C3)C1)C2.CC(C)(C)C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2.CC(C)(C)C1C2CC3CC(C2)CC1C3.CC(C)(C)C1C[C@@]2(C)CC[C@]1(C)C2(C)C.CC(C)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol?
The InChIKey is SIUGTAVSVHQSHH-ZOHXQYJJSA-N. The full InChI is InChI=1S/2C16H28.C15H28.C14H24.C13H22O/c1-13(2,3)16-8-12-6-14(4,10-16)9-15(5,7-12)11-16;1-11(15(2,3)4)16-8-12-5-13(9-16)7-14(6-12)10-16;1-12(2,3)11-10-14(6)8-9-15(11,7)13(14,4)5;1-14(2,3)13-11-5-9-4-10(7-11)8-12(13)6-9;1-9(2)12-4-10-3-11(5-12)7-13(14,6-10)8-12/h12H,6-11H2,1-5H3;11-14H,5-10H2,1-4H3;11H,8-10H2,1-7H3;9-13H,4-8H2,1-3H3;9-11,14H,3-8H2,1-2H3/t12?,14-,15+,16?;;11?,14-,15+;;/m..1../s1.
What are the key properties of 2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol?
2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol has a molecular weight of 1035.85 g/mol, XLogP of 21.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyladamantane;(3R,5S)-1-tert-butyl-3,5-dimethyladamantane;(1S,4R)-2-tert-butyl-1,4,7,7-tetramethylbicyclo[2.2.1]heptane;1-(3,3-dimethylbutan-2-yl)adamantane;3-propan-2-yladamantan-1-ol is sourced from PubChem (CID 163962541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).